5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid

C14H17N3O2S — CID 103114900

IUPAC5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
SMILESCSCCn1nnc(C(=O)O)c1Cc1cccc(C)c1
InChIInChI=1S/C14H17N3O2S/c1-10-4-3-5-11(8-10)9-12-13(14(18)19)15-16-17(12)6-7-20-2/h3-5,8H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyQDGUXQOOPYINEN-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.24
Rot. Bonds6

About 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid

5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 103114900) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID103114900
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
SMILESCSCCn1nnc(C(=O)O)c1Cc1cccc(C)c1
InChIInChI=1S/C14H17N3O2S/c1-10-4-3-5-11(8-10)9-12-13(14(18)19)15-16-17(12)6-7-20-2/h3-5,8H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyQDGUXQOOPYINEN-UHFFFAOYSA-N
XLogP2.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114990
1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114800
1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
CID 117224892
5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103121827
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 82205241
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid (CID 103114900) is 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid is CSCCn1nnc(C(=O)O)c1Cc1cccc(C)c1.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is QDGUXQOOPYINEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-4-3-5-11(8-10)9-12-13(14(18)19)15-16-17(12)6-7-20-2/h3-5,8H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid?
5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103114900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).